#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201973.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2201973_Fobs loop_ _publ_author_name 'Lalibert\'e, Dominic' 'Maris, Thierry' 'Wuest, James D.' _publ_section_title ; 1,3-Diphenoxy-2,2-bis(phenoxymethyl)propane ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o799 _journal_page_last o801 _journal_volume 59 _journal_year 2003 _space_group_IT_number 82 _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.2242 _cell_length_b 12.2242 _cell_length_c 8.4655 _exptl_crystal_F_000 468.00 _reflns_d_resolution_high 0.8206 _[local]_cod_data_source_file dn6071Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Jiw676 in I-4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 136.91 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 1 0 1911.75 1748.26 30.88 o 0 2 0 810.98 881.85 35.59 o 2 2 0 204.83 236.44 9.94 o -1 3 0 1812.50 1610.98 54.62 o 1 3 0 3622.23 3707.42 98.35 o 3 3 0 1687.52 1811.40 62.11 o -2 4 0 1932.20 1910.67 46.55 o 0 4 0 303.22 325.93 16.21 o 2 4 0 47.24 46.77 1.04 o 4 4 0 122.03 113.85 5.08 o -3 5 0 940.05 963.03 46.61 o -1 5 0 228.43 225.07 10.88 o 1 5 0 386.91 510.21 16.81 o 3 5 0 1279.33 1307.78 17.53 o 5 5 0 191.72 240.06 10.06 o -4 6 0 463.89 619.98 37.25 o -2 6 0 89.10 80.10 3.55 o 0 6 0 39.31 41.05 1.16 o 2 6 0 215.03 211.33 13.88 o 4 6 0 22.85 21.85 1.82 o 6 6 0 30.77 28.92 1.67 o -5 7 0 6.31 6.56 0.63 o -3 7 0 306.06 377.10 11.40 o -1 7 0 58.82 65.00 1.60 o 1 7 0 206.99 228.67 6.01 o 3 7 0 1.23 0.84 0.37 o 5 7 0 47.42 37.31 1.91 o 7 7 0 55.52 56.62 5.61 o -6 8 0 26.79 24.76 1.54 o -4 8 0 52.49 57.10 2.19 o -2 8 0 75.32 62.07 4.29 o 0 8 0 67.11 76.53 6.20 o 2 8 0 116.49 116.74 3.13 o 4 8 0 289.17 251.27 7.19 o 6 8 0 61.03 58.78 3.23 o 8 8 0 12.77 9.16 1.26 o -7 9 0 66.88 66.49 3.08 o -5 9 0 94.48 121.51 3.58 o -3 9 0 544.44 668.86 20.79 o -1 9 0 173.10 175.05 13.43 o 1 9 0 63.58 58.32 3.55 o 3 9 0 23.11 21.76 2.56 o 5 9 0 29.69 26.59 1.56 o 7 9 0 9.69 8.53 1.02 o 9 9 0 2.14 1.27 0.66 o -8 10 0 10.94 7.93 0.94 o -6 10 0 3.58 2.39 0.91 o -4 10 0 10.86 11.06 1.31 o -2 10 0 135.03 169.25 5.61 o 0 10 0 109.76 117.94 6.18 o 2 10 0 1.68 1.88 0.80 o 4 10 0 75.26 72.61 2.11 o 6 10 0 1.39 1.44 0.76 o 8 10 0 60.66 52.91 1.71 o 10 10 0 19.76 17.45 0.89 o -9 11 0 4.61 6.17 0.77 o -7 11 0 6.58 5.56 0.92 o -5 11 0 6.40 6.55 1.15 o -3 11 0 215.44 255.75 4.75 o -1 11 0 946.57 1072.71 21.84 o 1 11 0 3.04 1.77 0.73 o 3 11 0 22.05 18.29 1.04 o 5 11 0 18.04 19.84 1.08 o 7 11 0 66.25 72.02 4.79 o 9 11 0 41.54 45.09 2.42 o -8 12 0 0.06 0.52 0.49 o -6 12 0 0.05 0.04 0.71 o -4 12 0 2.83 2.07 0.70 o -2 12 0 23.86 23.67 1.24 o 0 12 0 29.76 31.07 2.38 o 2 12 0 322.78 394.53 20.13 o 4 12 0 8.50 6.12 0.62 o 6 12 0 12.29 11.51 0.90 o 8 12 0 48.79 51.72 1.46 o -7 13 0 3.80 3.27 0.55 o -5 13 0 0.72 0.34 0.54 o -3 13 0 6.03 5.99 0.67 o -1 13 0 35.87 36.57 2.06 o 1 13 0 101.52 107.38 3.77 o 3 13 0 1.37 1.38 0.41 o 5 13 0 0.41 0.25 0.43 o 7 13 0 2.11 2.29 0.49 o -4 14 0 0.79 0.65 0.42 o -2 14 0 14.55 12.58 0.74 o 0 14 0 109.34 102.78 4.27 o 2 14 0 10.08 11.06 0.70 o 4 14 0 0.07 -0.03 0.31 o 0 1 1 2192.46 1731.74 58.75 o -1 2 1 18745.39 17127.54 317.85 o 1 2 1 9122.32 10555.21 299.20 o -2 3 1 2991.61 2979.31 73.09 o 0 3 1 4538.66 4064.76 193.03 o 2 3 1 2577.90 2563.83 117.41 o -3 4 1 835.29 974.68 31.00 o -1 4 1 245.04 216.08 4.55 o 1 4 1 396.71 413.03 13.42 o 3 4 1 219.30 251.83 9.21 o -4 5 1 594.04 676.02 38.66 o -2 5 1 98.04 128.45 5.51 o 0 5 1 766.44 877.04 34.42 o 2 5 1 374.55 414.75 16.80 o 4 5 1 209.76 220.29 7.32 o -5 6 1 31.48 27.51 1.30 o -3 6 1 700.58 731.53 15.52 o -1 6 1 235.48 282.91 10.99 o 1 6 1 25.71 20.98 1.34 o 3 6 1 521.81 632.33 21.68 o 5 6 1 103.51 94.98 3.59 o -6 7 1 19.45 16.66 1.14 o -4 7 1 102.71 111.24 3.91 o -2 7 1 661.79 754.55 16.47 o 0 7 1 53.67 54.29 2.69 o 2 7 1 298.24 364.44 9.27 o 4 7 1 12.09 8.98 0.58 o 6 7 1 36.90 28.44 1.92 o -7 8 1 2.57 2.62 0.55 o -5 8 1 86.16 86.82 2.75 o -3 8 1 153.91 180.36 9.16 o -1 8 1 133.33 172.05 4.25 o 1 8 1 454.89 463.09 12.89 o 3 8 1 66.16 72.08 3.27 o 5 8 1 62.74 55.36 3.97 o 7 8 1 21.02 19.45 0.97 o -8 9 1 43.08 46.10 1.32 o -6 9 1 0.66 1.01 0.64 o -4 9 1 71.65 79.68 2.25 o -2 9 1 254.03 261.28 8.92 o 0 9 1 183.34 177.45 4.36 o 2 9 1 258.92 240.30 13.96 o 4 9 1 55.56 59.16 1.63 o 6 9 1 110.50 113.15 3.89 o 8 9 1 50.39 55.11 2.62 o -9 10 1 2.95 2.52 0.44 o -7 10 1 8.94 8.98 0.85 o -5 10 1 42.87 53.24 2.59 o -3 10 1 128.03 141.55 2.61 o -1 10 1 197.35 223.81 4.76 o 1 10 1 397.19 422.03 7.85 o 3 10 1 25.59 25.24 1.13 o 5 10 1 42.07 40.82 1.10 o 7 10 1 102.49 91.40 4.08 o 9 10 1 27.68 30.74 1.61 o -8 11 1 13.08 12.89 0.75 o -6 11 1 59.62 63.91 1.64 o -4 11 1 126.05 163.93 6.93 o -2 11 1 57.69 64.06 2.20 o 0 11 1 72.65 80.74 2.46 o 2 11 1 119.63 116.87 2.51 o 4 11 1 0.89 0.67 0.43 o 6 11 1 6.87 6.68 0.61 o 8 11 1 6.96 8.00 0.56 o -7 12 1 1.18 0.67 0.42 o -5 12 1 11.41 9.71 0.73 o -3 12 1 1.16 2.09 0.53 o -1 12 1 111.81 112.92 2.97 o 1 12 1 139.92 144.47 4.68 o 3 12 1 1.60 1.82 0.40 o 5 12 1 1.87 1.50 0.34 o 7 12 1 47.45 51.24 2.64 o -6 13 1 1.53 1.26 0.40 o -4 13 1 3.14 2.95 0.47 o -2 13 1 77.85 80.93 3.55 o 0 13 1 138.34 146.08 2.01 o 2 13 1 7.03 6.21 0.46 o 4 13 1 2.47 1.77 0.31 o 6 13 1 7.68 9.36 0.55 o -3 14 1 4.22 4.42 0.48 o -1 14 1 17.04 15.03 0.87 o 1 14 1 43.07 38.54 0.97 o 3 14 1 40.62 33.81 1.04 o 0 0 2 1319.35 1000.71 125.84 o 1 1 2 1960.52 1681.39 74.85 o 0 2 2 937.15 858.81 26.44 o 2 2 2 3483.41 3606.85 66.61 o -1 3 2 774.76 708.40 16.76 o 1 3 2 2433.86 2464.47 32.04 o 3 3 2 933.14 913.38 34.31 o -2 4 2 1805.54 1949.12 53.21 o 0 4 2 201.93 188.43 4.58 o 2 4 2 2940.10 3399.97 36.23 o 4 4 2 885.13 893.07 41.59 o -3 5 2 90.94 100.57 4.01 o -1 5 2 3356.73 3548.27 78.16 o 1 5 2 1479.30 1552.70 47.02 o 3 5 2 306.56 354.31 11.13 o 5 5 2 109.43 104.85 4.00 o -4 6 2 120.39 128.09 2.79 o -2 6 2 1249.77 1437.80 18.81 o 0 6 2 1223.21 1463.93 28.00 o 2 6 2 89.44 94.89 1.91 o 4 6 2 52.74 41.53 2.64 o 6 6 2 6.21 3.81 0.72 o -5 7 2 1.76 1.85 0.55 o -3 7 2 137.77 171.25 6.82 o -1 7 2 112.73 122.87 3.23 o 1 7 2 126.06 157.73 2.02 o 3 7 2 879.60 1042.38 24.17 o 5 7 2 40.19 28.52 5.40 o 7 7 2 11.29 11.06 0.90 o -6 8 2 85.85 97.99 4.35 o -4 8 2 62.93 67.15 2.31 o -2 8 2 29.56 27.99 1.20 o 0 8 2 485.95 537.55 19.13 o 2 8 2 66.57 52.28 3.45 o 4 8 2 100.17 71.81 7.92 o 6 8 2 23.91 20.07 1.10 o 8 8 2 66.31 83.13 2.49 o -7 9 2 55.07 60.60 1.89 o -5 9 2 109.98 120.37 3.53 o -3 9 2 328.66 336.43 3.74 o -1 9 2 57.04 47.76 2.60 o 1 9 2 87.24 81.99 2.61 o 3 9 2 219.82 246.22 7.45 o 5 9 2 72.75 68.95 2.65 o 7 9 2 2.61 2.49 0.58 o 9 9 2 73.14 80.79 2.45 o -8 10 2 36.57 34.09 1.60 o -6 10 2 102.68 119.31 2.63 o -4 10 2 51.29 54.18 1.65 o -2 10 2 152.62 171.00 4.33 o 0 10 2 61.74 70.53 2.84 o 2 10 2 122.13 123.99 5.97 o 4 10 2 109.06 103.66 3.16 o 6 10 2 22.76 22.91 1.36 o 8 10 2 42.04 48.40 5.88 o 10 10 2 7.60 8.46 1.04 o -9 11 2 52.15 52.13 2.68 o -7 11 2 2.30 1.58 0.57 o -5 11 2 3.83 4.68 0.70 o -3 11 2 50.68 60.62 2.40 o -1 11 2 32.60 36.54 1.46 o 1 11 2 36.00 33.50 1.24 o 3 11 2 134.86 135.43 4.38 o 5 11 2 32.47 31.14 1.07 o 7 11 2 31.54 31.11 2.27 o 9 11 2 4.51 4.86 0.46 o -8 12 2 1.38 1.71 0.39 o -6 12 2 22.58 20.06 0.93 o -4 12 2 1.89 1.86 0.52 o -2 12 2 22.81 24.51 1.43 o 0 12 2 26.09 26.15 1.04 o 2 12 2 16.78 16.98 0.73 o 4 12 2 51.80 41.66 2.99 o 6 12 2 0.86 0.66 0.32 o 8 12 2 2.19 1.52 0.33 o -5 13 2 4.36 4.32 0.47 o -3 13 2 36.47 43.26 1.70 o -1 13 2 10.39 9.53 0.66 o 1 13 2 1.80 1.26 0.33 o 3 13 2 45.96 39.98 1.71 o 5 13 2 31.29 28.53 0.76 o -4 14 2 8.16 6.80 0.57 o -2 14 2 57.82 48.85 1.49 o 0 14 2 3.64 3.17 0.36 o 2 14 2 14.13 11.57 1.31 o 4 14 2 7.66 5.50 0.65 o 0 1 3 245.21 189.32 8.30 o -1 2 3 39.48 41.31 1.83 o 1 2 3 1179.46 1076.92 46.07 o -2 3 3 546.73 537.41 20.89 o 0 3 3 494.03 498.77 27.76 o 2 3 3 528.58 570.10 10.69 o -3 4 3 2056.53 1986.23 125.74 o -1 4 3 1935.47 2121.66 94.12 o 1 4 3 2010.78 2280.71 43.24 o 3 4 3 470.30 500.71 31.17 o -4 5 3 724.70 729.01 22.24 o -2 5 3 330.68 343.62 29.24 o 0 5 3 1052.78 1054.84 93.79 o 2 5 3 28.29 43.70 1.98 o 4 5 3 519.56 495.20 39.35 o -5 6 3 32.10 28.10 2.68 o -3 6 3 261.36 284.90 27.94 o -1 6 3 188.24 160.78 16.63 o 1 6 3 14.27 12.63 0.74 o 3 6 3 124.24 132.50 3.56 o 5 6 3 160.38 145.07 11.98 o -6 7 3 126.07 124.07 3.52 o -4 7 3 201.72 185.55 7.42 o -2 7 3 273.46 291.69 22.38 o 0 7 3 967.87 990.35 51.19 o 2 7 3 109.09 113.10 4.95 o 4 7 3 139.87 120.73 4.28 o 6 7 3 316.64 322.56 31.81 o -7 8 3 243.51 266.71 16.51 o -5 8 3 132.03 133.98 4.27 o -3 8 3 132.62 127.08 10.93 o -1 8 3 45.45 42.43 2.92 o 1 8 3 127.76 129.85 5.21 o 3 8 3 148.63 147.69 4.54 o 5 8 3 71.87 71.93 5.18 o 7 8 3 154.45 188.38 12.65 o -8 9 3 40.46 45.99 4.76 o -6 9 3 143.96 168.63 6.57 o -4 9 3 163.32 170.91 5.03 o -2 9 3 306.78 351.69 7.25 o 0 9 3 11.97 13.79 1.01 o 2 9 3 19.96 17.30 0.97 o 4 9 3 192.63 225.11 18.11 o 6 9 3 16.22 16.21 1.71 o 8 9 3 4.34 4.79 0.96 o -9 10 3 3.25 3.25 0.54 o -7 10 3 79.29 80.46 10.20 o -5 10 3 5.38 5.78 0.86 o -3 10 3 63.56 91.05 3.20 o -1 10 3 33.54 30.85 1.25 o 1 10 3 19.50 20.32 0.97 o 3 10 3 144.71 167.22 3.47 o 5 10 3 30.10 31.71 3.24 o 7 10 3 12.40 12.21 1.09 o 9 10 3 8.01 6.08 1.27 o -8 11 3 13.35 16.24 1.25 o -6 11 3 6.15 6.29 0.85 o -4 11 3 17.75 23.65 1.71 o -2 11 3 0.00 0.51 0.51 o 0 11 3 1.57 1.30 0.59 o 2 11 3 7.40 5.64 0.58 o 4 11 3 107.40 116.61 2.62 o 6 11 3 51.96 50.73 4.65 o 8 11 3 0.60 1.02 0.41 o -7 12 3 4.27 3.16 0.49 o -5 12 3 25.34 29.29 1.04 o -3 12 3 37.45 40.18 2.54 o -1 12 3 1.34 1.58 0.47 o 1 12 3 9.91 8.23 0.80 o 3 12 3 39.88 44.05 2.28 o 5 12 3 0.20 0.20 0.34 o 7 12 3 4.12 5.28 0.69 o -4 13 3 9.39 9.57 0.95 o -2 13 3 1.76 1.76 0.44 o 0 13 3 6.19 5.68 0.51 o 2 13 3 2.18 1.80 0.38 o 4 13 3 4.78 3.59 0.51 o -1 14 3 9.40 8.10 0.92 o 1 14 3 1.45 1.21 0.37 o 0 0 4 30.74 17.68 3.74 o 1 1 4 23.69 17.26 0.96 o 0 2 4 682.40 626.42 24.51 o 2 2 4 1662.47 1583.50 51.40 o -1 3 4 44.72 49.93 3.17 o 1 3 4 129.18 139.39 6.21 o 3 3 4 365.78 380.11 13.08 o -2 4 4 81.54 93.75 4.29 o 0 4 4 229.76 225.67 13.17 o 2 4 4 345.46 317.52 10.51 o 4 4 4 652.64 535.99 67.25 o -3 5 4 7.64 6.43 0.66 o -1 5 4 41.32 36.37 2.82 o 1 5 4 267.17 280.85 19.98 o 3 5 4 691.74 710.19 43.87 o 5 5 4 164.62 184.98 6.24 o -4 6 4 154.27 138.86 10.77 o -2 6 4 6.01 4.69 1.19 o 0 6 4 45.12 33.59 8.13 o 2 6 4 229.86 216.60 35.55 o 4 6 4 461.17 507.14 33.47 o 6 6 4 251.91 280.73 15.12 o -5 7 4 1456.93 1421.70 57.23 o -3 7 4 105.44 92.83 9.20 o -1 7 4 67.43 64.42 7.67 o 1 7 4 41.47 41.83 5.25 o 3 7 4 86.52 76.53 4.28 o 5 7 4 470.67 566.31 23.68 o 7 7 4 30.06 41.47 2.55 o -6 8 4 58.93 57.38 7.16 o -4 8 4 58.07 67.25 4.92 o -2 8 4 59.58 64.02 1.75 o 0 8 4 26.36 26.52 1.17 o 2 8 4 79.95 80.80 2.56 o 4 8 4 109.85 124.35 5.48 o 6 8 4 350.80 397.07 43.49 o 8 8 4 36.80 36.92 6.71 o -7 9 4 39.26 48.55 1.66 o -5 9 4 0.05 0.65 0.73 o -3 9 4 10.00 6.89 1.28 o -1 9 4 139.45 157.91 8.57 o 1 9 4 58.48 64.52 3.07 o 3 9 4 2.60 1.57 0.60 o 5 9 4 59.11 75.42 7.02 o 7 9 4 18.90 18.02 1.54 o 9 9 4 33.63 46.53 2.98 o -8 10 4 22.20 21.65 1.55 o -6 10 4 0.94 0.49 0.57 o -4 10 4 8.40 7.10 1.04 o -2 10 4 17.40 15.91 1.12 o 0 10 4 16.98 14.31 0.95 o 2 10 4 58.47 55.57 2.19 o 4 10 4 26.26 24.27 1.11 o 6 10 4 47.33 51.30 2.47 o 8 10 4 7.52 9.57 1.11 o -7 11 4 11.99 12.01 0.83 o -5 11 4 5.29 5.01 0.71 o -3 11 4 4.77 2.49 0.74 o -1 11 4 0.59 1.31 0.56 o 1 11 4 74.88 68.82 3.87 o 3 11 4 0.00 0.04 0.47 o 5 11 4 3.65 3.88 0.53 o 7 11 4 1.66 1.38 0.36 o -6 12 4 7.35 6.38 0.80 o -4 12 4 19.71 20.23 1.39 o -2 12 4 12.78 10.32 1.91 o 0 12 4 1.22 1.87 0.44 o 2 12 4 1.09 1.36 0.38 o 4 12 4 24.25 22.71 2.07 o 6 12 4 0.24 0.36 0.30 o -3 13 4 5.83 8.05 1.34 o -1 13 4 6.22 6.55 1.46 o 1 13 4 5.12 5.12 0.79 o 3 13 4 5.68 5.80 0.42 o 0 1 5 56.22 53.54 1.40 o -1 2 5 170.70 171.62 5.44 o 1 2 5 104.02 91.92 1.36 o -2 3 5 305.34 275.27 10.17 o 0 3 5 253.41 232.81 8.71 o 2 3 5 182.23 170.28 4.35 o -3 4 5 109.01 102.87 5.44 o -1 4 5 335.74 337.23 6.95 o 1 4 5 278.04 245.89 11.51 o 3 4 5 103.22 118.45 3.75 o -4 5 5 293.68 271.92 11.32 o -2 5 5 26.54 23.38 3.53 o 0 5 5 23.14 20.33 1.46 o 2 5 5 67.86 63.26 4.92 o 4 5 5 503.61 500.82 14.96 o -5 6 5 182.24 191.09 5.89 o -3 6 5 161.61 162.21 5.39 o -1 6 5 27.49 18.12 4.26 o 1 6 5 12.75 10.04 2.23 o 3 6 5 337.43 349.30 20.06 o 5 6 5 1285.51 1444.09 63.28 o -6 7 5 242.69 262.10 10.27 o -4 7 5 75.34 73.59 3.21 o -2 7 5 67.91 58.03 4.97 o 0 7 5 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